2-[2-(cyclohexa-2,4-dien-1-ylmethoxy)phenyl]-6-(methoxymethyl)-3-(2-phenylethyl)pyrimidin-4-one

C27H28N2O3 — CID 143475117

IUPAC2-[2-(cyclohexa-2,4-dien-1-ylmethoxy)phenyl]-6-(methoxymethyl)-3-(2-phenylethyl)pyrimidin-4-one
SMILESCOCc1cc(=O)n(CCc2ccccc2)c(-c2ccccc2OCC2C=CC=CC2)n1
InChIInChI=1S/C27H28N2O3/c1-31-20-23-18-26(30)29(17-16-21-10-4-2-5-11-21)27(28-23)24-14-8-9-15-25(24)32-19-22-12-6-3-7-13-22/h2-12,14-15,18,22H,13,16-17,19-20H2,1H3
InChIKeyVEFNVDKLJTUCGR-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.81
Rot. Bonds9

About 2-[2-(cyclohexa-2,4-dien-1-ylmethoxy)phenyl]-6-(methoxymethyl)-3-(2-phenylethyl)pyrimidin-4-one

2-[2-(cyclohexa-2,4-dien-1-ylmethoxy)phenyl]-6-(methoxymethyl)-3-(2-phenylethyl)pyrimidin-4-one (PubChem CID 143475117) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-[2-(cyclohexa-2,4-dien-1-ylmethoxy)phenyl]-6-(methoxymethyl)-3-(2-phenylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(cyclohexa-2,4-dien-1-ylmethoxy)phenyl]-6-(methoxymethyl)-3-(2-phenylethyl)pyrimidin-4-one
PubChem CID143475117
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name2-[2-(cyclohexa-2,4-dien-1-ylmethoxy)phenyl]-6-(methoxymethyl)-3-(2-phenylethyl)pyrimidin-4-one
SMILESCOCc1cc(=O)n(CCc2ccccc2)c(-c2ccccc2OCC2C=CC=CC2)n1
InChIInChI=1S/C27H28N2O3/c1-31-20-23-18-26(30)29(17-16-21-10-4-2-5-11-21)27(28-23)24-14-8-9-15-25(24)32-19-22-12-6-3-7-13-22/h2-12,14-15,18,22H,13,16-17,19-20H2,1H3
InChIKeyVEFNVDKLJTUCGR-UHFFFAOYSA-N
XLogP4.81
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-(cyclohexa-2,4-dien-1-ylmethoxy)phenyl]-6-(methoxymethyl)-3-(2-phenylethyl)pyrimidin-4-one with MolForge

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Related Compounds

1-[2-(3-fluorophenyl)ethyl]-2-(2-methoxyphenyl)-6-oxopyrimidine-4-carboxylic acid
CID 142695967
bis(9-(methoxymethyl)anthracene);bis(5-(methoxymethyl)cyclohexa-1,3-diene)
CID 162232835
2-(2-methoxyphenyl)-3-(2-phenylethyl)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-4-one
CID 68934354
2-(2-methoxyphenyl)-5,5-dimethyl-3-(2-phenylethyl)-7,8-dihydro-6H-quinazolin-4-one
CID 68933564
3-bromo-6-(cyclohexa-2,4-dien-1-ylmethoxy)-2-phenylmethoxypyridine
CID 142506302
2-(2-methoxyphenyl)-3-(2-phenylethyl)-5-propan-2-yloxypyrido[4,3-d]pyrimidin-4-one
CID 71105503
6-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 24576719
cyclohexa-2,4-dien-1-ylmethylbenzene;ethane;bis(1,2,3,4,5,6-hexamethylbenzene);naphthalene
CID 159196331
2-(2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-propan-2-yloxypyrimidin-4-one
CID 135712775
2-(2-fluoro-3-methoxyphenyl)-6-methyl-5-(2-methylpropyl)-3-(2-phenylethyl)pyrimidin-4-one
CID 68929895
1,3-dibenzyl-2-[3-(cyclohexa-2,4-dien-1-ylmethoxy)phenyl]imidazolidine
CID 3119906
6-methyl-3-(2-phenylethyl)-2-piperidin-1-ylpyrimidin-4-one
CID 30322612

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexa-2,4-dien-1-ylmethoxy)phenyl]-6-(methoxymethyl)-3-(2-phenylethyl)pyrimidin-4-one?
The IUPAC name of 2-[2-(cyclohexa-2,4-dien-1-ylmethoxy)phenyl]-6-(methoxymethyl)-3-(2-phenylethyl)pyrimidin-4-one (CID 143475117) is 2-[2-(cyclohexa-2,4-dien-1-ylmethoxy)phenyl]-6-(methoxymethyl)-3-(2-phenylethyl)pyrimidin-4-one.
What is the SMILES notation for 2-[2-(cyclohexa-2,4-dien-1-ylmethoxy)phenyl]-6-(methoxymethyl)-3-(2-phenylethyl)pyrimidin-4-one?
The canonical SMILES for 2-[2-(cyclohexa-2,4-dien-1-ylmethoxy)phenyl]-6-(methoxymethyl)-3-(2-phenylethyl)pyrimidin-4-one is COCc1cc(=O)n(CCc2ccccc2)c(-c2ccccc2OCC2C=CC=CC2)n1.
What is the InChIKey of 2-[2-(cyclohexa-2,4-dien-1-ylmethoxy)phenyl]-6-(methoxymethyl)-3-(2-phenylethyl)pyrimidin-4-one?
The InChIKey is VEFNVDKLJTUCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-31-20-23-18-26(30)29(17-16-21-10-4-2-5-11-21)27(28-23)24-14-8-9-15-25(24)32-19-22-12-6-3-7-13-22/h2-12,14-15,18,22H,13,16-17,19-20H2,1H3.
What are the key properties of 2-[2-(cyclohexa-2,4-dien-1-ylmethoxy)phenyl]-6-(methoxymethyl)-3-(2-phenylethyl)pyrimidin-4-one?
2-[2-(cyclohexa-2,4-dien-1-ylmethoxy)phenyl]-6-(methoxymethyl)-3-(2-phenylethyl)pyrimidin-4-one has a molecular weight of 428.53 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexa-2,4-dien-1-ylmethoxy)phenyl]-6-(methoxymethyl)-3-(2-phenylethyl)pyrimidin-4-one is sourced from PubChem (CID 143475117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).